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Compound Detail

CHEMBL439596

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COc1cc2ncc(CO)c(Nc3cccc(Br)c3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL439596
Phase Preclinical
Structure Type MOL
InChI Key NMNOCAWQEQWSTF-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

389.2
MW (Da)
4.25
ALogP
5
HBA
2
HBD
63.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17BrN2O3
MW 389.25
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.60

Activity Summary

IC50 3 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 5.1 5.1 7910.0 1
SK-BR-3
CHEMBL613834
 IC50 4.81 4.81 15360.0 1
SW-620
CHEMBL612262
 IC50 4.63 4.63 23150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 7910.0 nM 5.1 Concentration needed to inhibit 50% growth of the human A431 (epidermoid carcino... 10966743
SK-BR-3 IC50 = 15360.0 nM 4.81 Concentration needed to inhibit 50% growth of human SKBr3 (breast carcinoma) cel... 10966743
SW-620 IC50 = 23150.0 nM 4.63 Concentration needed to inhibit 50% growth of human SW620 (colon carcinoma) cell... 10966743

Literature References

PubMed DOI Target Context # Activities
10966743 10.1021/jm000206a Epidermal growth factor receptor and ErbB2 (HER1 and HER2) 1
10966743 10.1021/jm000206a A-431 1
10966743 10.1021/jm000206a SK-BR-3 1
10966743 10.1021/jm000206a SW-620 1

Data from ChEMBL 36 via Core Engine